2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane

C28H32F2O — CID 88861062

About 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane

2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane (PubChem CID 88861062) has the molecular formula C28H32F2O and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88861062
• Molecular Formula: C28H32F2O
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.24
• IUPAC Name: 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane
• SMILES: C=CCCC1CCC(c2ccc(/C=C/CCc3ccc(C4CO4)c(F)c3F)cc2)CC1
• InChI: InChI=1S/C28H32F2O/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)7-4-5-8-24-17-18-25(26-19-31-26)28(30)27(24)29/h2,4,7,11-12,15-18,20,22,26H,1,3,5-6,8-10,13-14,19H2/b7-4+
• InChIKey: PKGDVWKABJBIBK-QPJJXVBHSA-N
• XLogP: 7.92
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane (CID 88861062) is 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane is C=CCCC1CCC(c2ccc(/C=C/CCc3ccc(C4CO4)c(F)c3F)cc2)CC1.

What is the InChIKey of 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane?

The InChIKey is PKGDVWKABJBIBK-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H32F2O/c1-2-3-6-20-9-13-22(14-10-20)23-15-11-21(12-16-23)7-4-5-8-24-17-18-25(26-19-31-26)28(30)27(24)29/h2,4,7,11-12,15-18,20,22,26H,1,3,5-6,8-10,13-14,19H2/b7-4+.

What are the key properties of 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane?

2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane has a molecular weight of 422.56 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-4-[4-(4-but-3-enylcyclohexyl)phenyl]but-3-enyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88861062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).